[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid

C40H48F3N7O7 — CID 122484001

IUPAC[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H47N7O5.C2HF3O2/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50;3-2(4,5)1(6)7/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50);(H,6,7)/t25?,29?,34-;/m0./s1
InChIKeyKHFNVQZMHMBPDB-STIVOJTMSA-N
MW795.86 g/mol
LogP5.67
Rot. Bonds15

About [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid

[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 122484001) has the molecular formula C40H48F3N7O7 and a molecular weight of 795.86 g/mol. Its IUPAC name is [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID122484001
Molecular FormulaC40H48F3N7O7
Molecular Weight795.86 g/mol
Exact Mass795.36
IUPAC Name[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H47N7O5.C2HF3O2/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50;3-2(4,5)1(6)7/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50);(H,6,7)/t25?,29?,34-;/m0./s1
InChIKeyKHFNVQZMHMBPDB-STIVOJTMSA-N
XLogP5.67
TPSA205.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.86
LogP ≤ 55.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 122484001) is [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is CCN(CC)CCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KHFNVQZMHMBPDB-STIVOJTMSA-N. The full InChI is InChI=1S/C38H47N7O5.C2HF3O2/c1-3-45(4-2)19-18-39-35(46)28-14-12-27(13-15-28)30-7-5-6-26(20-30)21-34(37(48)42-32-17-16-31-24-41-44-33(31)22-32)43-36(47)29-10-8-25(9-11-29)23-40-38(49)50;3-2(4,5)1(6)7/h5-7,12-17,20,22,24-25,29,34,40H,3-4,8-11,18-19,21,23H2,1-2H3,(H,39,46)(H,41,44)(H,42,48)(H,43,47)(H,49,50);(H,6,7)/t25?,29?,34-;/m0./s1.
What are the key properties of [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 795.86 g/mol, XLogP of 5.67, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122484001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).